Theoretical Study of the Association of Aryl Derivatives of Lactic Acid

Abstract

A theoretical study of the association of phenyl and ortho-substituted aryl derivatives of lactic acid was carried out. Two variants of hydrogen-bonded associates in the gas phase were calculated: nonclassical, actually found in the crystals, and simulated classical dimers. The energy advantage of classical dimers and the non-equivalence of diastereotopic electron lone pairs at the carbonyl oxygen atom were shown.

Keywords

• hydrogen-bonded dimer
• carboxylic acids
• electron lone pairs